Lista de obras - Ángel José Pérez Jiménez

Accurate calculation of transport properties for organic molecular semiconductors with spin-component scaled MP2 and modern density functional theory methods.

artículo científico publicado en 2008

Analysis of scanning tunneling spectroscopy experiments from first principles: the test case of C60 adsorbed on Au(111)

scientific article published on 01 April 2003

Assessment of double-hybrid energy functionals for pi-conjugated systems

artículo científico publicado en 2009

Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules.

artículo científico publicado en 2016

Charge transport parameters for carbon based nanohoops and donor–acceptor derivatives

artículo científico publicado en 2019

Charge-transport properties of prototype molecular materials for organic electronics based on graphene nanoribbons

artículo científico publicado en 2009

Combining two-body density correlation functionals with multiconfigurational wave functions using natural orbitals and occupation numbers

artículo científico publicado en 2007

Communication: Accurate description of interaction energies and three-body effects in weakly bound molecular complexes by PBE-QIDH models

scientific article published on 01 July 2018

Communication: double-hybrid functionals from adiabatic-connection: the QIDH model

artículo científico publicado en 2014

Correlation energy functionals dependent on an effective number of electrons: charged species and equilibrium geometries

artículo científico publicado en 2005

Density functional theory with alternative spin densities: Application to magnetic systems with localized spins

artículo científico publicado en 2004

Determining the cohesive energy of coronene by dispersion-corrected DFT methods: periodic boundary conditions vs. molecular pairs

artículo científico publicado en 2015

Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionals.

artículo científico publicado en 2017

First-principles phase-coherent transport in metallic nanotubes with realistic contacts.

artículo científico publicado en 2003

From cyclic nanorings to single-walled carbon nanotubes: disclosing the evolution of their electronic structure with the help of theoretical methods

artículo científico publicado en 2019

Importance of Orbital Optimization for Double-Hybrid Density Functionals: Application of the OO-PBE-QIDH Model for Closed- and Open-Shell Systems

artículo científico publicado en 2016

Improved accuracy with medium cost computational methods for the evaluation of bond length alternation of increasingly long oligoacetylenes

artículo científico publicado en 2007

Intra- and intermolecular dispersion interactions in [N]cycloparaphenylenes: do they influence their structural and electronic properties?

artículo científico publicado en 2015

Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constants

Molecular packing and charge transport parameters in crystalline organic semiconductors from first-principles calculations.

artículo científico publicado en 2010

Partnering dispersion corrections with modern parameter-free double-hybrid density functionals

artículo científico publicado en 2017

Precision Nanotube Mimics via Self-Assembly of Programmed Carbon Nanohoops

scientific article published on 28 October 2019

Quadratic integrand double-hybrid made spin-component-scaled.

artículo científico publicado en 2016

Range-Separated Double-Hybrid Functional from Nonempirical Constraints

artículo científico publicado en 2018

Range-separated hybrid and double-hybrid density functionals: A quest for the determination of the range-separation parameter

scientific article published on 01 June 2020

Range-separated hybrid density functionals made simple

scientific article published on 01 May 2019

Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases.

artículo científico publicado en 2017

Systematic Improvement of Density Functionals through Parameter-Free Hybridization Schemes

artículo científico publicado en 2015

The diene isomerization energies dataset: A difficult test for double-hybrid density functionals?

artículo científico publicado en 2015

The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers.

artículo científico publicado en 2018

Theoretical study of stability and charge-transport properties of coronene molecule and some of its halogenated derivatives: a path to ambipolar organic-based materials?

scientific article published on 01 October 2014

Uncovering transport properties of 4,4'-bipyridine/gold molecular nanobridges

artículo científico publicado en 2005

Using circumacenes to improve organic electronics and molecular electronics: design clues.

artículo científico publicado en 2009

sp-hybridized carbon allotrope molecular structures: An ongoing challenge for density-functional approximations

artículo científico publicado en 2019

Lista de obras de Ángel José Pérez Jiménez

Accurate calculation of transport properties for organic molecular semiconductors with spin-component scaled MP2 and modern density functional theory methods.

Analysis of scanning tunneling spectroscopy experiments from first principles: the test case of C60 adsorbed on Au(111)

Assessment of double-hybrid energy functionals for pi-conjugated systems

Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules.

Charge transport parameters for carbon based nanohoops and donor–acceptor derivatives

Charge-transport properties of prototype molecular materials for organic electronics based on graphene nanoribbons

Combining two-body density correlation functionals with multiconfigurational wave functions using natural orbitals and occupation numbers

Communication: Accurate description of interaction energies and three-body effects in weakly bound molecular complexes by PBE-QIDH models

Communication: double-hybrid functionals from adiabatic-connection: the QIDH model

Correlation energy functionals dependent on an effective number of electrons: charged species and equilibrium geometries

Density functional theory with alternative spin densities: Application to magnetic systems with localized spins

Determining the cohesive energy of coronene by dispersion-corrected DFT methods: periodic boundary conditions vs. molecular pairs

Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionals.

First-principles phase-coherent transport in metallic nanotubes with realistic contacts.

From cyclic nanorings to single-walled carbon nanotubes: disclosing the evolution of their electronic structure with the help of theoretical methods

Importance of Orbital Optimization for Double-Hybrid Density Functionals: Application of the OO-PBE-QIDH Model for Closed- and Open-Shell Systems

Improved accuracy with medium cost computational methods for the evaluation of bond length alternation of increasingly long oligoacetylenes

Intra- and intermolecular dispersion interactions in [N]cycloparaphenylenes: do they influence their structural and electronic properties?

Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constants

Molecular packing and charge transport parameters in crystalline organic semiconductors from first-principles calculations.

Partnering dispersion corrections with modern parameter-free double-hybrid density functionals

Precision Nanotube Mimics via Self-Assembly of Programmed Carbon Nanohoops

Quadratic integrand double-hybrid made spin-component-scaled.

Range-Separated Double-Hybrid Functional from Nonempirical Constraints

Range-separated hybrid and double-hybrid density functionals: A quest for the determination of the range-separation parameter

Range-separated hybrid density functionals made simple

Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases.

Systematic Improvement of Density Functionals through Parameter-Free Hybridization Schemes

The diene isomerization energies dataset: A difficult test for double-hybrid density functionals?

The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers.

Theoretical study of stability and charge-transport properties of coronene molecule and some of its halogenated derivatives: a path to ambipolar organic-based materials?

Uncovering transport properties of 4,4'-bipyridine/gold molecular nanobridges

Using circumacenes to improve organic electronics and molecular electronics: design clues.

sp-hybridized carbon allotrope molecular structures: An ongoing challenge for density-functional approximations